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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-15 21:00:56 +00:00
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LAMMPS (18 Feb 2013)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 420 atoms
mass * 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
fix 2 lower setforce 0.0 0.0 0.0
# indenter
fix 5 all enforce2d
# minimize with indenter
thermo 10
#dump 1 all atom 10 dump.indent
#dump 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964
20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999
30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547
40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268
50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268
60 0 -3.1906458 0 -3.1906458 -0.78376348 435.62268
70 0 -3.190782 0 -3.190782 -0.75163367 435.62268
74 0 -3.1908431 0 -3.1908431 -0.73877366 435.62268
Loop time of 0.0185711 on 4 procs for 74 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19084058192 -3.19084306553
Force two-norm initial, final = 6.74302 0.560405
Force max component initial, final = 1.46877 0.0658777
Final line search alpha, max atom move = 0.00643452 0.000423891
Iterations, force evaluations = 74 411
Pair time (%) = 0.00969809 (52.2215)
Neigh time (%) = 0.000124156 (0.668547)
Comm time (%) = 0.00429964 (23.1523)
Outpt time (%) = 0.000114322 (0.61559)
Other time (%) = 0.00433487 (23.342)
Nlocal: 105 ave 110 max 99 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 84 ave 90 max 79 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 895 ave 909 max 887 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 4
Dangerous builds = 0
variable k equal 5000.0/xlat
variable k1 equal 1000.0/xlat
fix 4 all indent $k sphere 10 13.0 0 6.0
fix 4 all indent 4414.2464345740672798 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624137 -0.73807188 436.03689
80 0 -3.1521235 0 -3.1418193 -0.26103149 436.03693
90 0 -3.1725009 0 -3.1715057 -0.36498447 436.19
100 0 -3.1770919 0 -3.1759284 -0.3678025 436.15756
110 0 -3.1795983 0 -3.1785044 -0.32326426 436.06295
120 0 -3.180804 0 -3.180035 -0.20918127 435.18508
130 0 -3.1809911 0 -3.1802835 -0.19952206 435.02873
140 0 -3.1812658 0 -3.1804986 -0.15366344 433.51948
146 0 -3.1812455 0 -3.1805445 -0.14836947 435.0937
Loop time of 0.0166457 on 4 procs for 72 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241374157 -3.18054133059 -3.18054446743
Force two-norm initial, final = 1731.02 0.676007
Force max component initial, final = 1265.65 0.173903
Final line search alpha, max atom move = 0.00387145 0.000673254
Iterations, force evaluations = 72 345
Pair time (%) = 0.00802875 (48.2332)
Neigh time (%) = 0.000551105 (3.3108)
Comm time (%) = 0.00351822 (21.136)
Outpt time (%) = 0.000110805 (0.665669)
Other time (%) = 0.00443679 (26.6543)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 90 ave 91 max 87 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 898.5 ave 1008 max 803 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3594
Ave neighs/atom = 8.55714
Neighbor list builds = 19
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
146 0 -3.1812455 0 -0.19421025 -0.14862682 434.34034
150 0 -3.014014 0 -2.150849 1.2736554 434.34067
160 0 -3.0201036 0 -2.9704071 1.6338013 434.34322
170 0 -3.0776968 0 -3.0613388 1.3031997 434.34364
180 0 -3.0967588 0 -3.0866334 1.185812 434.57417
190 0 -3.1005652 0 -3.0919539 1.1735235 435.17752
196 0 -3.1017505 0 -3.0934822 1.1681854 435.17752
Loop time of 0.00841713 on 4 procs for 50 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.194210248978 -3.09347927442 -3.09348223433
Force two-norm initial, final = 1761.49 4.17181
Force max component initial, final = 925.173 0.656203
Final line search alpha, max atom move = 6.95708e-05 4.56525e-05
Iterations, force evaluations = 50 167
Pair time (%) = 0.00394958 (46.9232)
Neigh time (%) = 0.000289381 (3.438)
Comm time (%) = 0.00179011 (21.2674)
Outpt time (%) = 7.65324e-05 (0.909245)
Other time (%) = 0.00231153 (27.4622)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 94.5 ave 97 max 93 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 917 ave 1007 max 843 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3668
Ave neighs/atom = 8.73333
Neighbor list builds = 10
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
196 0 -3.1017505 0 2.1127939 1.1697142 434.60875
200 0 -2.7394854 0 -1.0892906 4.0022866 434.60573
210 0 -2.7544814 0 -2.577826 4.4044049 436.48892
220 0 -2.8579353 0 -2.8074636 3.7797411 439.87258
230 0 -2.9022246 0 -2.8784961 3.4815054 443.63873
240 0 -2.9305421 0 -2.9126522 3.231004 445.10785
250 0 -2.9448077 0 -2.9342638 3.1031101 445.46452
260 0 -2.9566418 0 -2.9487878 2.9442714 447.34888
270 0 -2.9806907 0 -2.9726111 2.6656874 451.60358
280 0 -3.013399 0 -3.0078799 2.3761456 454.60159
288 0 -3.0156794 0 -3.0100369 2.3561703 454.47086
Loop time of 0.0147963 on 4 procs for 92 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.11279386005 -3.01003409316 -3.01003689972
Force two-norm initial, final = 2354.19 10.6992
Force max component initial, final = 1030.75 2.3669
Final line search alpha, max atom move = 1.01822e-05 2.41002e-05
Iterations, force evaluations = 92 281
Pair time (%) = 0.00680196 (45.9708)
Neigh time (%) = 0.00072515 (4.9009)
Comm time (%) = 0.00309056 (20.8874)
Outpt time (%) = 0.000139892 (0.945456)
Other time (%) = 0.00403869 (27.2954)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 96.5 ave 103 max 92 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 944.25 ave 1053 max 860 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 3777
Ave neighs/atom = 8.99286
Neighbor list builds = 24
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
288 0 -3.0156794 0 7.1171473 2.355068 454.68358
290 0 -2.8452078 0 3.5864588 3.6837591 454.68269
300 0 -2.4748788 0 -2.0951207 7.152968 454.65604
310 0 -2.6443354 0 -2.5599454 6.2206133 455.36549
320 0 -2.7292243 0 -2.6964225 5.5582308 460.64087
330 0 -2.843175 0 -2.8202032 4.6449932 462.86057
340 0 -2.8828279 0 -2.8618415 4.2245783 464.4721
350 0 -2.9314767 0 -2.9140209 3.6424349 466.8869
360 0 -2.951292 0 -2.9358399 3.4517327 467.05453
370 0 -2.9671005 0 -2.9510401 3.2998677 468.38052
380 0 -2.973776 0 -2.957996 3.230072 468.91123
390 0 -2.9835714 0 -2.9670369 3.1601977 468.84333
400 0 -2.9932702 0 -2.977073 3.0661142 469.96757
410 0 -2.9973126 0 -2.9803761 3.0064502 470.35978
420 0 -2.9984004 0 -2.9811103 2.9742432 471.20047
422 0 -2.9983819 0 -2.981117 2.9743994 471.20047
Loop time of 0.0254161 on 4 procs for 134 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
7.11714730709 -2.98111566909 -2.9811169746
Force two-norm initial, final = 3561.96 4.0693
Force max component initial, final = 1428.53 0.756423
Final line search alpha, max atom move = 3.21187e-05 2.42953e-05
Iterations, force evaluations = 134 463
Pair time (%) = 0.0113537 (44.6711)
Neigh time (%) = 0.00104672 (4.11832)
Comm time (%) = 0.00635916 (25.0202)
Outpt time (%) = 0.0002473 (0.973003)
Other time (%) = 0.00640929 (25.2174)
Nlocal: 105 ave 121 max 90 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 95.5 ave 104 max 88 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 967.75 ave 1191 max 736 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3871
Ave neighs/atom = 9.21667
Neighbor list builds = 34
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
422 0 -2.9983819 0 -2.4247091 2.9762147 470.91305
430 0 -2.8725327 0 -2.7997215 4.0925928 470.95669
440 0 -2.8860983 0 -2.8443512 4.0556536 471.30395
450 0 -2.8837107 0 -2.8563971 4.0876009 472.28454
460 0 -2.8868229 0 -2.8612818 4.042484 472.6945
468 0 -2.8890509 0 -2.8626462 4.0096607 473.44277
Loop time of 0.01213 on 4 procs for 46 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.42470908136 -2.86264581787 -2.86264619706
Force two-norm initial, final = 508.719 7.57495
Force max component initial, final = 211.612 1.10056
Final line search alpha, max atom move = 2.77182e-06 3.05057e-06
Iterations, force evaluations = 46 222
Pair time (%) = 0.00546134 (45.0233)
Neigh time (%) = 0.000517488 (4.26617)
Comm time (%) = 0.00317794 (26.199)
Outpt time (%) = 6.56247e-05 (0.541011)
Other time (%) = 0.00290763 (23.9706)
Nlocal: 105 ave 123 max 88 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 95.5 ave 106 max 86 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 1004 ave 1271 max 753 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 4016
Ave neighs/atom = 9.5619
Neighbor list builds = 17
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
468 0 -2.8890509 0 -2.0764903 4.0180938 472.44912
470 0 -2.7914459 0 -2.3905312 4.7967051 472.46115
480 0 -2.7374378 0 -2.674199 5.4568225 472.70395
490 0 -2.7641101 0 -2.7357867 5.3643096 473.39917
500 0 -2.8122727 0 -2.7926853 4.9786461 476.90111
510 0 -2.8299101 0 -2.8085767 4.8165377 477.93893
520 0 -2.8372309 0 -2.8152964 4.7547052 477.58292
530 0 -2.8458557 0 -2.8231473 4.6583621 478.4087
540 0 -2.8526532 0 -2.8288639 4.5400358 479.19239
550 0 -2.860019 0 -2.8344544 4.3930149 480.37372
560 0 -2.8650984 0 -2.8392003 4.281231 481.26478
570 0 -2.866992 0 -2.8408512 4.2365878 481.90908
580 0 -2.8755764 0 -2.8483339 4.1011751 482.2041
590 0 -2.8840238 0 -2.8553253 4.0171782 482.71323
600 0 -2.8862663 0 -2.8575807 3.9798586 482.98348
610 0 -2.8866507 0 -2.8579501 3.9731951 482.98348
620 0 -2.886874 0 -2.8582838 3.9636254 482.98348
630 0 -2.8870022 0 -2.8583814 3.9532999 482.98348
636 0 -2.8869652 0 -2.8584222 3.9529206 482.98348
Loop time of 0.0376098 on 4 procs for 168 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.07649028348 -2.85842008708 -2.85842218639
Force two-norm initial, final = 599.704 0.654213
Force max component initial, final = 247.322 0.0812675
Final line search alpha, max atom move = 0.000673498 5.47335e-05
Iterations, force evaluations = 168 730
Pair time (%) = 0.0181205 (48.1802)
Neigh time (%) = 0.000626683 (1.66628)
Comm time (%) = 0.0094232 (25.0552)
Outpt time (%) = 0.000270963 (0.720457)
Other time (%) = 0.00916851 (24.378)
Nlocal: 105 ave 121 max 88 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 95.5 ave 105 max 85 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 1018 ave 1248 max 793 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 4072
Ave neighs/atom = 9.69524
Neighbor list builds = 20
Dangerous builds = 0